CID 512529

Nh2-dif-ile-cha-cys-oh

Structural Information

Molecular Formula
C33H46N4O5S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C33H46N4O5S/c1-3-21(2)29(37-31(39)28(34)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24)32(40)35-25(19-22-13-7-4-8-14-22)30(38)36-26(20-43)33(41)42/h5-6,9-12,15-18,21-22,25-29,43H,3-4,7-8,13-14,19-20,34H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/t21-,25-,26-,28-,29-/m0/s1
InChIKey
GEULAMMMAJGRED-OXCSPVHJSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.3189 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32618 242.7
[M+Na]+ 633.30812 232.3
[M-H]- 609.31162 245.1
[M+NH4]+ 628.35272 240.3
[M+K]+ 649.28206 231.7
[M+H-H2O]+ 593.31616 232.5
[M+HCOO]- 655.31710 246.2
[M+CH3COO]- 669.33275 270.4
[M+Na-2H]- 631.29357 232.5
[M]+ 610.31835 236.7
[M]- 610.31945 236.7
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.