CID 481469

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-1-(2-methoxy-2-oxo-acetyl)but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H48N6O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(=O)C(=O)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C31H48N6O12/c1-7-9-18(25(42)31(48)49-6)33-28(45)20-10-8-13-37(20)30(47)24(16(4)5)36-29(46)23(15(2)3)35-27(44)19(11-12-21(38)39)34-26(43)17(32)14-22(40)41/h7,15-20,23-24H,1,8-14,32H2,2-6H3,(H,33,45)(H,34,43)(H,35,44)(H,36,46)(H,38,39)(H,40,41)/t17-,18+,19-,20-,23-,24-/m0/s1
InChIKey
JTFSSEVIIPUQMC-MMJASOHGSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3R)-1-methoxy-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

696.333 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.34028 248.5
[M+Na]+ 719.32222 244.2
[M-H]- 695.32572 252.9
[M+NH4]+ 714.36682 249.9
[M+K]+ 735.29616 241.3
[M+H-H2O]+ 679.33026 227.3
[M+HCOO]- 741.33120 250.9
[M+CH3COO]- 755.34685 289.6
[M+Na-2H]- 717.30767 279.3
[M]+ 696.33245 280.5
[M]- 696.33355 280.5
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.