CID 139588807

Spumigin f

Structural Information

Molecular Formula
C30H40N6O7
SMILES
C1C[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/C30H40N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,18,21,24-26,38-40H,1-4,9,14-17H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25+,26-/m1/s1
InChIKey
ZSNZKFBMFHDMOM-TUJAQADMSA-N
Compound name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.29584 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.30312 236.5
[M+Na]+ 619.28506 230.2
[M-H]- 595.28856 239.6
[M+NH4]+ 614.32966 234.6
[M+K]+ 635.25900 230.1
[M+H-H2O]+ 579.29310 225.6
[M+HCOO]- 641.29404 249.6
[M+CH3COO]- 655.30969 269.4
[M+Na-2H]- 617.27051 265.4
[M]+ 596.29529 231.1
[M]- 596.29639 231.1
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.