CID 481468

(4s)-5-[[(1s)-1-[[(1s)-1-[(2r)-2-[[(1s)-3-(allylamino)-1-ethyl-2,3-dioxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H51N7O11
SMILES
CC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C32H51N7O11/c1-7-13-34-31(49)26(44)19(8-2)35-29(47)21-10-9-14-39(21)32(50)25(17(5)6)38-30(48)24(16(3)4)37-28(46)20(11-12-22(40)41)36-27(45)18(33)15-23(42)43/h7,16-21,24-25H,1,8-15,33H2,2-6H3,(H,34,49)(H,35,47)(H,36,45)(H,37,46)(H,38,48)(H,40,41)(H,42,43)/t18-,19-,20-,21+,24-,25-/m0/s1
InChIKey
VTYFSGSSYMKKDK-RJBKZOIGSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-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

1
References

0
Patents

709.3647 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.37198 254.7
[M+Na]+ 732.35392 250.3
[M-H]- 708.35742 259.0
[M+NH4]+ 727.39852 256.2
[M+K]+ 748.32786 248.4
[M+H-H2O]+ 692.36196 233.3
[M+HCOO]- 754.36290 257.0
[M+CH3COO]- 768.37855 295.3
[M+Na-2H]- 730.33937 287.2
[M]+ 709.36415 288.2
[M]- 709.36525 288.2
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.