CID 5748172

Dtxsid30970803

Structural Information

Molecular Formula
C30H49N5O7
SMILES
C[C@H]1CCN[C@@H]1C(=O)N[C@@H]([C@@H](C)C=C)C(=O)N(C)[C@](C=O)(C(=O)C(CC=C)O)C(C)(C)C(=O)CCNC(=O)[C@H](C)NC
InChI
InChI=1S/C30H49N5O7/c1-10-12-21(37)25(39)30(17-36,29(6,7)22(38)14-16-33-26(40)20(5)31-8)35(9)28(42)24(18(3)11-2)34-27(41)23-19(4)13-15-32-23/h10-11,17-21,23-24,31-32,37H,1-2,12-16H2,3-9H3,(H,33,40)(H,34,41)/t18-,19-,20-,21?,23-,24-,30+/m0/s1
InChIKey
KECQQADFMBQUDM-IXJIIPDYSA-N
Compound name
(2S,3S)-N-[(2S,3S)-1-[[(5R)-5-formyl-7-hydroxy-4,4-dimethyl-1-[[(2S)-2-(methylamino)propanoyl]amino]-3,6-dioxodec-9-en-5-yl]-methylamino]-3-methyl-1-oxopent-4-en-2-yl]-3-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.3632 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.37048 221.5
[M+Na]+ 614.35242 239.8
[M-H]- 590.35592 239.9
[M+NH4]+ 609.39702 238.1
[M+K]+ 630.32636 235.9
[M+H-H2O]+ 574.36046 221.5
[M+HCOO]- 636.36140 212.7
[M+CH3COO]- 650.37705 271.4
[M+Na-2H]- 612.33787 215.7
[M]+ 591.36265 217.1
[M]- 591.36375 217.1
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.