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]+ 615.317676 243.0
[M+Na]+ 637.299618 237.9
[M-H]- 613.303124 251.3
[M+NH4]+ 632.344223 241.8
[M+K]+ 653.273558 237.5
[M+H-H2O]+ 597.307660 232.4
[M+HCOO]- 659.308601 254.3
[M+CH3COO]- 673.324251 268.9
[M+Na-2H]- 635.285066 236.1
[M]+ 614.30985142 240.6
[M]- 614.31094858 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

literature stripe

Patent stripe

No patent data available for this compound.