CID 155801654

Anabaenopeptilide 202b

Structural Information

Molecular Formula
C50H68ClN9O15
SMILES
CC[C@H](C)C1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C=O)C
InChI
InChI=1S/C50H68ClN9O15/c1-6-25(2)40-50(74)75-27(4)41(57-44(68)33(16-19-38(52)65)53-45(69)35-8-7-21-59(35)24-61)47(71)54-32(15-11-28-9-13-30(63)14-10-28)43(67)55-34-17-20-39(66)60(48(34)72)42(26(3)62)49(73)58(5)36(46(70)56-40)23-29-12-18-37(64)31(51)22-29/h9-10,12-14,18,22,24-27,32-36,39-42,62-64,66H,6-8,11,15-17,19-21,23H2,1-5H3,(H2,52,65)(H,53,69)(H,54,71)(H,55,67)(H,56,70)(H,57,68)/t25-,26+,27+,32-,33-,34-,35-,36-,39+,40?,41-,42+/m0/s1
InChIKey
BHWMXGSIUOZDBI-IWHQFTEDSA-N
Compound name
(2S)-N-[(2R,5S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.4524 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.4597 300.8
[M+Na]+ 1092.4416 301.5
[M-H]- 1068.4451 294.0
[M+NH4]+ 1087.4862 298.5
[M+K]+ 1108.4156 285.2
[M+H-H2O]+ 1052.4497 273.3
[M+HCOO]- 1114.4506 298.6
[M+CH3COO]- 1128.4663 300.8
[M+Na-2H]- 1090.4271 313.6
[M]+ 1069.4519 313.4
[M]- 1069.4529 313.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.