CID 497055

Ac-val-gln-ala-gly-pro-ile-ala-nh2

Structural Information

Molecular Formula
C31H53N9O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C31H53N9O9/c1-8-16(4)25(31(49)35-17(5)26(33)44)39-29(47)21-10-9-13-40(21)23(43)14-34-27(45)18(6)36-28(46)20(11-12-22(32)42)38-30(48)24(15(2)3)37-19(7)41/h15-18,20-21,24-25H,8-14H2,1-7H3,(H2,32,42)(H2,33,44)(H,34,45)(H,35,49)(H,36,46)(H,37,41)(H,38,48)(H,39,47)/t16-,17-,18-,20-,21-,24-,25-/m0/s1
InChIKey
YHVDSQHTZCEKFM-SKYCMJEESA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.3966 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.40388 260.7
[M+Na]+ 718.38582 256.3
[M-H]- 694.38932 264.6
[M+NH4]+ 713.43042 262.4
[M+K]+ 734.35976 256.1
[M+H-H2O]+ 678.39386 239.2
[M+HCOO]- 740.39480 262.9
[M+CH3COO]- 754.41045 301.5
[M+Na-2H]- 716.37127 296.1
[M]+ 695.39605 298.2
[M]- 695.39715 298.2
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.