CID 123977

Tyr-ile-gly-ser-arg

Structural Information

Molecular Formula
C26H42N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)/t14-,17-,18-,19-,21-/m0/s1
InChIKey
MWOGMBZGFFZBMK-LJZWMIMPSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

131
References

4218
Patents

594.31256 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31984 239.2
[M+Na]+ 617.30178 237.7
[M-H]- 593.30528 240.5
[M+NH4]+ 612.34638 241.4
[M+K]+ 633.27572 237.5
[M+H-H2O]+ 577.30982 219.4
[M+HCOO]- 639.31076 242.5
[M+CH3COO]- 653.32641 280.2
[M+Na-2H]- 615.28723 277.1
[M]+ 594.31201 274.4
[M]- 594.31311 274.4
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

patents stripe