CID 139588808

Spumigin g

Structural Information

Molecular Formula
C31H42N6O6
SMILES
C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O
InChI
InChI=1S/C31H42N6O6/c1-20-16-26(28(41)35-23(19-38)8-5-15-34-31(32)33)37(18-20)30(43)25(14-11-21-6-3-2-4-7-21)36-29(42)27(40)17-22-9-12-24(39)13-10-22/h2-4,6-7,9-10,12-13,19-20,23,25-27,39-40H,5,8,11,14-18H2,1H3,(H,35,41)(H,36,42)(H4,32,33,34)/t20-,23?,25+,26-,27+/m0/s1
InChIKey
YGAGCUYKOBGAQX-SYCDWYGJSA-N
Compound name
(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.3166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32388 240.3
[M+Na]+ 617.30582 234.3
[M-H]- 593.30932 244.5
[M+NH4]+ 612.35042 239.2
[M+K]+ 633.27976 233.6
[M+H-H2O]+ 577.31386 229.2
[M+HCOO]- 639.31480 254.4
[M+CH3COO]- 653.33045 271.5
[M+Na-2H]- 615.29127 230.9
[M]+ 594.31605 235.6
[M]- 594.31715 235.6
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.