CID 16134021

Amino-[[(4-butylphenyl)methylamino]methyl]-dichloro-heptahydroxy-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C70H62Cl2N8O18
SMILES
CCCCC1=CC=C(C=C1)CNCC2=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
InChI
InChI=1S/C70H62Cl2N8O18/c1-2-3-4-30-5-7-31(8-6-30)28-74-29-42-48(84)27-41-54(62(42)86)40-21-34(11-13-46(40)82)56-66(90)80-60(69(93)79-59(41)70(94)95)61(85)35-12-16-50(44(72)22-35)98-53-25-37-24-52(63(53)87)97-49-15-9-32(17-43(49)71)18-45-64(88)76-57(67(91)78-58(37)68(92)77-56)36-19-38(81)26-39(20-36)96-51-23-33(10-14-47(51)83)55(73)65(89)75-45/h5-17,19-27,45,55-61,74,81-87H,2-4,18,28-29,73H2,1H3,(H,75,89)(H,76,88)(H,77,92)(H,78,91)(H,79,93)(H,80,90)(H,94,95)/t45-,55-,56-,57+,58-,59+,60+,61-/m1/s1
InChIKey
JJXJJZCMXABHOR-UIGQSFKNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-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

1372.356 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.3633 293.7
[M+Na]+ 1395.3452 308.5
[M-H]- 1371.3487 293.1
[M+NH4]+ 1390.3898 297.6
[M+K]+ 1411.3192 289.6
[M+H-H2O]+ 1355.3533 285.5
[M+HCOO]- 1417.3542 298.0
[M+CH3COO]- 1431.3699 299.1
[M+Na-2H]- 1393.3307 298.7
[M]+ 1372.3555 309.1
[M]- 1372.3565 309.1
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.