CID 16133720

Amino-dichloro-[[4-[(4-chlorophenyl)methyleneamino]piperazin-1-yl]methyl]-heptahydroxy-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C70H59Cl3N10O18
SMILES
C1CN(CCN1CC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)O)O)N=CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C70H59Cl3N10O18/c71-37-7-1-30(2-8-37)28-75-83-15-13-82(14-16-83)29-42-48(87)27-41-54(62(42)89)40-21-33(5-9-46(40)85)56-66(93)81-60(69(96)80-59(41)70(97)98)61(88)34-6-12-50(44(73)22-34)101-53-25-36-24-52(63(53)90)100-49-11-3-31(17-43(49)72)18-45-64(91)77-57(67(94)79-58(36)68(95)78-56)35-19-38(84)26-39(20-35)99-51-23-32(4-10-47(51)86)55(74)65(92)76-45/h1-12,17,19-28,45,55-61,84-90H,13-16,18,29,74H2,(H,76,92)(H,77,91)(H,78,95)(H,79,94)(H,80,96)(H,81,93)(H,97,98)/t45-,55-,56-,57+,58-,59+,60+,61-/m1/s1
InChIKey
MLEJDRHSHFYHCD-UIGQSFKNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[[4-[(4-chlorophenyl)methylideneamino]piperazin-1-yl]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1432.3075 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1433.3148 287.5
[M+Na]+ 1455.2967 301.3
[M-H]- 1431.3002 286.1
[M+NH4]+ 1450.3413 290.9
[M+K]+ 1471.2707 283.2
[M+H-H2O]+ 1415.3048 279.8
[M+HCOO]- 1477.3057 291.5
[M+CH3COO]- 1491.3214 292.6
[M+Na-2H]- 1453.2822 291.9
[M]+ 1432.3070 301.6
[M]- 1432.3080 301.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.