CID 168010240

Cyanothecamide c

Structural Information

Molecular Formula
C33H46N8O9S
SMILES
CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C2=NC(CO2)C(=O)N[C@H](C3=NC(CS3)C(=O)N[C@H](C(=O)N1)CCCCN)CC4=CC=C(C=C4)O)CC(=O)O
InChI
InChI=1S/C33H46N8O9S/c1-17(2)11-21-28(46)35-14-26(43)36-22(13-27(44)45)32-40-24(15-50-32)30(48)39-23(12-18-6-8-19(42)9-7-18)33-41-25(16-51-33)31(49)37-20(29(47)38-21)5-3-4-10-34/h6-9,17,20-25,42H,3-5,10-16,34H2,1-2H3,(H,35,46)(H,36,43)(H,37,49)(H,38,47)(H,39,48)(H,44,45)/t20-,21-,22-,23-,24?,25?/m0/s1
InChIKey
BBMNLLBDIJBAMZ-AADMUFJASA-N
Compound name
2-[(4S,11S,14S,20S)-11-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-2,9,12,15,18-pentaoxo-22-oxa-6-thia-3,10,13,16,19,24,25-heptazatricyclo[19.2.1.15,8]pentacosa-5(25),21(24)-dien-20-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.31085 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.31813 253.6
[M+Na]+ 753.30007 257.4
[M-H]- 729.30357 240.7
[M+NH4]+ 748.34467 250.8
[M+K]+ 769.27401 244.9
[M+H-H2O]+ 713.30811 227.6
[M+HCOO]- 775.30905 252.0
[M+CH3COO]- 789.32470 255.4
[M+Na-2H]- 751.28552 247.0
[M]+ 730.31030 261.6
[M]- 730.31140 261.6
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.