CID 5275893

Hmb-met-n(bzl)-n(ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C31H42N4O7S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CCSC)C(=O)N(CC2=CC=CC=C2)N(CO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C31H42N4O7S/c1-21-23(13-9-15-26(21)37)27(38)32-24(16-18-43-5)28(39)34(19-22-11-7-6-8-12-22)35(20-36)29(40)25-14-10-17-33(25)30(41)42-31(2,3)4/h6-9,11-13,15,24-25,36-37H,10,14,16-20H2,1-5H3,(H,32,38)/t24-,25-/m0/s1
InChIKey
YEHHJGGJEHSGSN-DQEYMECFSA-N
Compound name
tert-butyl (2S)-2-[[benzyl-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-(hydroxymethyl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.2774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.28468 245.5
[M+Na]+ 637.26662 241.2
[M-H]- 613.27012 251.7
[M+NH4]+ 632.31122 246.2
[M+K]+ 653.24056 241.8
[M+H-H2O]+ 597.27466 236.1
[M+HCOO]- 659.27560 253.6
[M+CH3COO]- 673.29125 267.1
[M+Na-2H]- 635.25207 238.5
[M]+ 614.27685 249.6
[M]- 614.27795 249.6
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.