CID 155802210

Anabaenopeptilide 202a

Structural Information

Molecular Formula
C51H71N9O15
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)C)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/C51H71N9O15/c1-7-26(2)41-51(74)75-29(5)42(57-45(68)34(17-20-39(52)65)53-46(69)36-9-8-22-59(36)25-61)48(71)54-33(16-12-30-10-14-32(63)15-11-30)44(67)55-35-18-21-40(66)60(49(35)72)43(28(4)62)50(73)58(6)37(47(70)56-41)24-31-13-19-38(64)27(3)23-31/h10-11,13-15,19,23,25-26,28-29,33-37,40-43,62-64,66H,7-9,12,16-18,20-22,24H2,1-6H3,(H2,52,65)(H,53,69)(H,54,71)(H,55,67)(H,56,70)(H,57,68)/t26-,28+,29+,33-,34-,35-,36-,37-,40+,41?,42-,43+/m0/s1
InChIKey
MYXLCMGBRMLJOW-ISYVHKLZSA-N
Compound name
(2S)-N-[(2R,5S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxy-3-methylphenyl)methyl]-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

1049.507 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.5143 314.9
[M+Na]+ 1072.4962 315.3
[M-H]- 1048.4997 308.0
[M+NH4]+ 1067.5408 312.4
[M+K]+ 1088.4702 298.8
[M+H-H2O]+ 1032.5043 286.7
[M+HCOO]- 1094.5052 312.2
[M+CH3COO]- 1108.5209 314.1
[M+Na-2H]- 1070.4817 326.3
[M]+ 1049.5065 327.6
[M]- 1049.5075 327.6
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.