CID 452609

Asn-tyr-d-pro-ile-nh2

Structural Information

Molecular Formula
C32H42N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H42N6O8/c1-3-19(2)27(28(34)41)37-30(43)25-10-7-15-38(25)31(44)24(16-20-11-13-22(39)14-12-20)35-29(42)23(17-26(33)40)36-32(45)46-18-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,23-25,27,39H,3,7,10,15-18H2,1-2H3,(H2,33,40)(H2,34,41)(H,35,42)(H,36,45)(H,37,43)/t19-,23-,24-,25+,27-/m0/s1
InChIKey
KWPOAFQJDJJKQD-LKLZPQJISA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.3064 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.31368 247.2
[M+Na]+ 661.29562 249.1
[M-H]- 637.29912 249.4
[M+NH4]+ 656.34022 250.2
[M+K]+ 677.26956 246.0
[M+H-H2O]+ 621.30366 225.2
[M+HCOO]- 683.30460 251.3
[M+CH3COO]- 697.32025 278.8
[M+Na-2H]- 659.28107 274.6
[M]+ 638.30585 282.8
[M]- 638.30695 282.8
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.