CID 155802077

Microcystilide a

Structural Information

Molecular Formula
C54H72N8O15
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)NC2CCC(N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30-,37+,38?,39+,40+,41+,42+,44?,45+,46+/m1/s1
InChIKey
GZJSMNOPCVUYFU-PBMWJKAYSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S)-8-[(2R)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1072.5117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5190 320.2
[M+Na]+ 1095.5009 321.6
[M-H]- 1071.5044 315.3
[M+NH4]+ 1090.5455 318.7
[M+K]+ 1111.4749 301.7
[M+H-H2O]+ 1055.5090 291.2
[M+HCOO]- 1117.5099 318.4
[M+CH3COO]- 1131.5256 320.2
[M+Na-2H]- 1093.4864 337.9
[M]+ 1072.5112 339.2
[M]- 1072.5122 339.2
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.