CID 492349

Chembl2370195

Structural Information

Molecular Formula
C32H52N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C32H52N6O12/c1-8-17(6)26(37-28(45)20(14-24(42)43)34-27(44)19(13-23(40)41)33-18(7)39)30(47)36-25(16(4)5)31(48)38-11-9-10-22(38)29(46)35-21(32(49)50)12-15(2)3/h15-17,19-22,25-26H,8-14H2,1-7H3,(H,33,39)(H,34,44)(H,35,46)(H,36,47)(H,37,45)(H,40,41)(H,42,43)(H,49,50)/t17-,19-,20-,21-,22-,25-,26-/m0/s1
InChIKey
SXKOEAJEKXABCQ-HDNMJYFKSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3643 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.37158 252.9
[M+Na]+ 735.35352 248.4
[M-H]- 711.35702 258.0
[M+NH4]+ 730.39812 254.5
[M+K]+ 751.32746 245.4
[M+H-H2O]+ 695.36156 231.5
[M+HCOO]- 757.36250 255.4
[M+CH3COO]- 771.37815 292.0
[M+Na-2H]- 733.33897 284.6
[M]+ 712.36375 286.1
[M]- 712.36485 286.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.