CID 146684837

Spumigin 582a

Structural Information

Molecular Formula
C29H38N6O7
SMILES
C1CC(N(C1)C(=O)[C@H](CC2=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/C29H38N6O7/c30-29(31)32-13-1-3-20(17-36)33-26(40)24-4-2-14-35(24)28(42)23(15-18-5-9-21(37)10-6-18)34-27(41)25(39)16-19-7-11-22(38)12-8-19/h5-12,17,20,23-25,37-39H,1-4,13-16H2,(H,33,40)(H,34,41)(H4,30,31,32)/t20?,23-,24?,25+/m0/s1
InChIKey
NUDLACNKYRKLHR-DBMPWETRSA-N
Compound name
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2802 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.28748 232.6
[M+Na]+ 605.26942 226.8
[M-H]- 581.27292 235.9
[M+NH4]+ 600.31402 231.3
[M+K]+ 621.24336 226.8
[M+H-H2O]+ 565.27746 221.9
[M+HCOO]- 627.27840 246.1
[M+CH3COO]- 641.29405 266.6
[M+Na-2H]- 603.25487 262.4
[M]+ 582.27965 227.0
[M]- 582.28075 227.0
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.