CID 492297

Suc-asp-val-val-abu-cys-oh

Structural Information

Molecular Formula
C25H41N5O11S
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C25H41N5O11S/c1-6-13(21(36)28-15(10-42)25(40)41)27-23(38)19(11(2)3)30-24(39)20(12(4)5)29-22(37)14(9-18(34)35)26-16(31)7-8-17(32)33/h11-15,19-20,42H,6-10H2,1-5H3,(H,26,31)(H,27,38)(H,28,36)(H,29,37)(H,30,39)(H,32,33)(H,34,35)(H,40,41)/t13-,14-,15-,19-,20-/m0/s1
InChIKey
XYBSZBFFDLCJJU-QEFISFJRSA-N
Compound name
(3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.2523 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.25958 231.3
[M+Na]+ 642.24152 242.9
[M-H]- 618.24502 249.2
[M+NH4]+ 637.28612 246.3
[M+K]+ 658.21546 241.4
[M+H-H2O]+ 602.24956 232.0
[M+HCOO]- 664.25050 200.0
[M+CH3COO]- 678.26615 273.1
[M+Na-2H]- 640.22697 267.8
[M]+ 619.25175 222.2
[M]- 619.25285 222.2
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.