CID 492357

Ac-ddivp-nva-obn

Structural Information

Molecular Formula
C38H56N6O12
SMILES
CCC[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H56N6O12/c1-7-13-25(38(55)56-20-24-14-10-9-11-15-24)40-35(52)28-16-12-17-44(28)37(54)31(21(3)4)42-36(53)32(22(5)8-2)43-34(51)27(19-30(48)49)41-33(50)26(18-29(46)47)39-23(6)45/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)/t22-,25-,26-,27+,28-,31-,32-/m0/s1
InChIKey
GXKAALHUNRRFHX-NWEZCWROSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3956 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.40288 268.5
[M+Na]+ 811.38482 265.6
[M-H]- 787.38832 274.1
[M+NH4]+ 806.42942 270.6
[M+K]+ 827.35876 261.1
[M+H-H2O]+ 771.39286 245.5
[M+HCOO]- 833.39380 271.2
[M+CH3COO]- 847.40945 304.5
[M+Na-2H]- 809.37027 299.7
[M]+ 788.39505 304.7
[M]- 788.39615 304.7
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.