CID 10985632

Schizopeptin 791

Structural Information

Molecular Formula
C42H61N7O8
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H]([C@@H](C)CC)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
InChI
InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/t26-,27-,28-,31+,32-,33-,34-,35-/m0/s1
InChIKey
UHGIIADZWWCEKS-NDSQDYTJSA-N
Compound name
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

791.4582 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.46548 286.3
[M+Na]+ 814.44742 289.7
[M-H]- 790.45092 278.0
[M+NH4]+ 809.49202 284.2
[M+K]+ 830.42136 267.1
[M+H-H2O]+ 774.45546 253.9
[M+HCOO]- 836.45640 284.8
[M+CH3COO]- 850.47205 289.8
[M+Na-2H]- 812.43287 296.7
[M]+ 791.45765 302.7
[M]- 791.45875 302.7
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

patents stripe