CID 131676722

H-val-tyr-ser-bna

Structural Information

Molecular Formula
C27H32N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)NC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C27H32N4O5/c1-16(2)24(28)27(36)30-22(13-17-7-11-21(33)12-8-17)25(34)31-23(15-32)26(35)29-20-10-9-18-5-3-4-6-19(18)14-20/h3-12,14,16,22-24,32-33H,13,15,28H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t22-,23-,24-/m0/s1
InChIKey
YENLRELPTNVUIB-HJOGWXRNSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.23727 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24455 217.1
[M+Na]+ 515.22649 214.5
[M-H]- 491.22999 219.6
[M+NH4]+ 510.27109 220.8
[M+K]+ 531.20043 213.2
[M+H-H2O]+ 475.23453 207.4
[M+HCOO]- 537.23547 231.5
[M+CH3COO]- 551.25112 250.0
[M+Na-2H]- 513.21194 213.2
[M]+ 492.23672 213.3
[M]- 492.23782 213.3
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.