CID 481427

Chembl76181

Structural Information

Molecular Formula
C39H58N6O12
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=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)CCC2=CC=CC=C2
InChI
InChI=1S/C39H58N6O12/c1-7-12-26(39(56)57)41-36(53)29-17-25(16-15-24-13-10-9-11-14-24)20-45(29)38(55)32(21(3)4)43-37(54)33(22(5)8-2)44-35(52)28(19-31(49)50)42-34(51)27(18-30(47)48)40-23(6)46/h9-11,13-14,21-22,25-29,32-33H,7-8,12,15-20H2,1-6H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
DGRVQOCNJOOCIW-QBNRJVCRSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

802.41125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.41853 272.1
[M+Na]+ 825.40047 269.3
[M-H]- 801.40397 277.9
[M+NH4]+ 820.44507 274.3
[M+K]+ 841.37441 264.9
[M+H-H2O]+ 785.40851 249.3
[M+HCOO]- 847.40945 274.7
[M+CH3COO]- 861.42510 307.7
[M+Na-2H]- 823.38592 303.9
[M]+ 802.41070 308.0
[M]- 802.41180 308.0
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.