CID 16134009

Amino-dichloro-[4-[(4-chlorophenyl)methyleneamino]piperazine-1-carbonyl]-heptahydroxy-[?]hexone

Structural Information

Molecular Formula
C69H57Cl3N10O17
SMILES
C1CN(CCN1C(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N5)C=C9)Cl)Cl)O)C(=O)N2)O)N=CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C69H57Cl3N10O17/c70-37-7-1-30(2-8-37)29-74-82-15-13-81(14-16-82)69(96)59-42-27-39(84)28-48(87)54(42)41-21-33(5-9-46(41)85)56-65(92)80-60(68(95)79-59)61(88)34-6-12-50(44(72)22-34)99-53-25-36-24-52(62(53)89)98-49-11-3-31(17-43(49)71)18-45-63(90)76-57(66(93)78-58(36)67(94)77-56)35-19-38(83)26-40(20-35)97-51-23-32(4-10-47(51)86)55(73)64(91)75-45/h1-12,17,19-29,45,55-61,83-89H,13-16,18,73H2,(H,75,91)(H,76,90)(H,77,94)(H,78,93)(H,79,95)(H,80,92)/t45-,55-,56-,57+,58-,59+,60+,61-/m1/s1
InChIKey
HRKSOSBHPQHDTM-UIGQSFKNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-52-[4-[(4-chlorophenyl)methylideneamino]piperazine-1-carbonyl]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1402.2969 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.3042 286.4
[M+Na]+ 1425.2861 300.0
[M-H]- 1401.2896 284.8
[M+NH4]+ 1420.3307 289.8
[M+K]+ 1441.2601 282.0
[M+H-H2O]+ 1385.2942 278.5
[M+HCOO]- 1447.2951 290.3
[M+CH3COO]- 1461.3108 291.5
[M+Na-2H]- 1423.2716 290.5
[M]+ 1402.2964 300.8
[M]- 1402.2974 300.8
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.