CID 71449303

Spumigin e

Structural Information

Molecular Formula
C31H42N6O7
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)C=O
InChI
InChI=1S/C31H42N6O7/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/h4-7,9-12,18-19,22,25-27,39-41H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1
InChIKey
GNEMRCVXTBTWCG-NBJYBXKZSA-N
Compound name
(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-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

2
References

0
Patents

610.3115 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 242.1
[M+Na]+ 633.30072 236.2
[M-H]- 609.30422 245.4
[M+NH4]+ 628.34532 239.9
[M+K]+ 649.27466 236.1
[M+H-H2O]+ 593.30876 231.4
[M+HCOO]- 655.30970 254.8
[M+CH3COO]- 669.32535 273.6
[M+Na-2H]- 631.28617 269.8
[M]+ 610.31095 274.3
[M]- 610.31205 274.3
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.