CID 16760127

Nocistatin

Structural Information

Molecular Formula
C32H56N10O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C32H56N10O12/c1-16(2)15-22(31(52)41-21(32(53)54)9-12-25(37)45)42-30(51)20(8-11-24(36)44)40-28(49)18(5-3-4-14-33)39-29(50)19(7-10-23(35)43)38-27(48)17(34)6-13-26(46)47/h16-22H,3-15,33-34H2,1-2H3,(H2,35,43)(H2,36,44)(H2,37,45)(H,38,48)(H,39,50)(H,40,49)(H,41,52)(H,42,51)(H,46,47)(H,53,54)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
LEGODIOSYOMRCQ-WLNPFYQQSA-N
Compound name
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

772.4079 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.415176 265.9
[M+Na]+ 795.397118 257.8
[M-H]- 771.400624 269.6
[M+NH4]+ 790.441723 266.2
[M+K]+ 811.371058 259.6
[M+H-H2O]+ 755.405160 244.4
[M+HCOO]- 817.406101 266.5
[M+CH3COO]- 831.421751 269.1
[M+Na-2H]- 793.382566 308.3
[M]+ 772.40735142 296.6
[M]- 772.40844858 296.6
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

patents stripe