CID 139588809

Spumigin h

Structural Information

Molecular Formula
C30H40N6O6
SMILES
C1C[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/C30H40N6O6/c31-30(32)33-16-4-8-22(19-37)34-27(40)25-9-5-17-36(25)29(42)24(15-12-20-6-2-1-3-7-20)35-28(41)26(39)18-21-10-13-23(38)14-11-21/h1-3,6-7,10-11,13-14,19,22,24-26,38-39H,4-5,8-9,12,15-18H2,(H,34,40)(H,35,41)(H4,31,32,33)/t22?,24-,25+,26-/m1/s1
InChIKey
VBJAVXUALMEUNC-SLRGTUBMSA-N
Compound name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3009 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30818 234.8
[M+Na]+ 603.29012 228.3
[M-H]- 579.29362 238.8
[M+NH4]+ 598.33472 234.0
[M+K]+ 619.26406 227.7
[M+H-H2O]+ 563.29816 223.5
[M+HCOO]- 625.29910 249.2
[M+CH3COO]- 639.31475 267.2
[M+Na-2H]- 601.27557 226.6
[M]+ 580.30035 229.3
[M]- 580.30145 229.3
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.