CID 486821

Hmba-phe-psi[co n(oh)]-phe-pro-nh tbu

Structural Information

Molecular Formula
C35H42N4O6
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N([C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H42N4O6/c1-23-26(17-11-19-30(23)40)31(41)36-27(21-24-13-7-5-8-14-24)33(43)39(45)29(22-25-15-9-6-10-16-25)34(44)38-20-12-18-28(38)32(42)37-35(2,3)4/h5-11,13-17,19,27-29,40,45H,12,18,20-22H2,1-4H3,(H,36,41)(H,37,42)/t27-,28+,29-/m0/s1
InChIKey
KVGWASLTHNTZAC-NHKHRBQYSA-N
Compound name
(2R)-N-tert-butyl-1-[(2S)-2-[hydroxy-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3104 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.31768 243.0
[M+Na]+ 637.29962 237.9
[M-H]- 613.30312 251.3
[M+NH4]+ 632.34422 241.8
[M+K]+ 653.27356 237.5
[M+H-H2O]+ 597.30766 232.4
[M+HCOO]- 659.30860 254.3
[M+CH3COO]- 673.32425 268.9
[M+Na-2H]- 635.28507 236.1
[M]+ 614.30985 240.6
[M]- 614.31095 240.6
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.