CID 10651408

Spumigin a

Structural Information

Molecular Formula
C31H44N6O7
SMILES
C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C31H44N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,19,22,25-27,38-41H,2-3,8,13-18H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1
InChIKey
LRHLULGPZSFCCN-NBJYBXKZSA-N
Compound name
(2S,4S)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.32715 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33443 243.7
[M+Na]+ 635.31637 246.9
[M-H]- 611.31987 243.5
[M+NH4]+ 630.36097 246.4
[M+K]+ 651.29031 245.3
[M+H-H2O]+ 595.32441 222.9
[M+HCOO]- 657.32535 247.6
[M+CH3COO]- 671.34100 272.5
[M+Na-2H]- 633.30182 270.2
[M]+ 612.32660 274.1
[M]- 612.32770 274.1
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.