CID 5275896

Hmb-leu-n(ph)-n(ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C31H42N4O7
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC(C)C)C(=O)N(C2=CC=CC=C2)N(CO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C31H42N4O7/c1-20(2)18-24(32-27(38)23-14-10-16-26(37)21(23)3)28(39)35(22-12-8-7-9-13-22)34(19-36)29(40)25-15-11-17-33(25)30(41)42-31(4,5)6/h7-10,12-14,16,20,24-25,36-37H,11,15,17-19H2,1-6H3,(H,32,38)/t24-,25-/m0/s1
InChIKey
IFXKUPJKOAYFIX-DQEYMECFSA-N
Compound name
tert-butyl (2S)-2-[hydroxymethyl-(N-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]anilino)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.30536 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31264 236.7
[M+Na]+ 605.29458 232.8
[M-H]- 581.29808 243.8
[M+NH4]+ 600.33918 238.3
[M+K]+ 621.26852 235.2
[M+H-H2O]+ 565.30262 227.4
[M+HCOO]- 627.30356 249.1
[M+CH3COO]- 641.31921 265.1
[M+Na-2H]- 603.28003 228.8
[M]+ 582.30481 238.1
[M]- 582.30591 238.1
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.