CID 514216

Nh2-val-gly-trp-ile-cooh

Structural Information

Molecular Formula
C24H35N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C24H35N5O5/c1-5-14(4)21(24(33)34)29-22(31)18(10-15-11-26-17-9-7-6-8-16(15)17)28-19(30)12-27-23(32)20(25)13(2)3/h6-9,11,13-14,18,20-21,26H,5,10,12,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t14-,18-,20-,21-/m0/s1
InChIKey
TWLCSIFFNAUCGW-XNKDMPNBSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.26382 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.27110 216.5
[M+Na]+ 496.25304 213.8
[M-H]- 472.25654 215.6
[M+NH4]+ 491.29764 221.9
[M+K]+ 512.22698 213.8
[M+H-H2O]+ 456.26108 208.0
[M+HCOO]- 518.26202 230.1
[M+CH3COO]- 532.27767 246.7
[M+Na-2H]- 494.23849 208.8
[M]+ 473.26327 214.4
[M]- 473.26437 214.4
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.