CID 501750

Phch2ch2co-asn-(2s, 3s)-ahpba-pro-ile-nh-ch2-c6h11

Structural Information

Molecular Formula
C41H58N6O7
SMILES
CC[C@@H](C)[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)CCC4=CC=CC=C4)O
InChI
InChI=1S/C41H58N6O7/c1-3-27(2)36(40(53)43-26-30-18-11-6-12-19-30)46-39(52)33-20-13-23-47(33)41(54)37(50)31(24-29-16-9-5-10-17-29)45-38(51)32(25-34(42)48)44-35(49)22-21-28-14-7-4-8-15-28/h4-5,7-10,14-17,27,30-33,36-37,50H,3,6,11-13,18-26H2,1-2H3,(H2,42,48)(H,43,53)(H,44,49)(H,45,51)(H,46,52)/t27-,31+,32+,33+,36+,37+/m1/s1
InChIKey
PPCRTPVQGACMFZ-AXFIYHETSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.4367 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.44398 268.6
[M+Na]+ 769.42592 270.1
[M-H]- 745.42942 271.3
[M+NH4]+ 764.47052 271.5
[M+K]+ 785.39986 266.7
[M+H-H2O]+ 729.43396 244.2
[M+HCOO]- 791.43490 272.1
[M+CH3COO]- 805.45055 297.9
[M+Na-2H]- 767.41137 297.4
[M]+ 746.43615 306.4
[M]- 746.43725 306.4
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.