CID 497314

Qnypiv

Structural Information

Molecular Formula
C34H52N8O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C34H52N8O10/c1-5-18(4)28(32(49)40-27(17(2)3)34(51)52)41-31(48)24-7-6-14-42(24)33(50)23(15-19-8-10-20(43)11-9-19)39-30(47)22(16-26(37)45)38-29(46)21(35)12-13-25(36)44/h8-11,17-18,21-24,27-28,43H,5-7,12-16,35H2,1-4H3,(H2,36,44)(H2,37,45)(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,51,52)/t18-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKey
CKNPYHANDGKAQG-MJPRSMBXSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3806 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.38788 265.7
[M+Na]+ 755.36982 262.7
[M-H]- 731.37332 269.9
[M+NH4]+ 750.41442 267.8
[M+K]+ 771.34376 262.3
[M+H-H2O]+ 715.37786 242.9
[M+HCOO]- 777.37880 268.2
[M+CH3COO]- 791.39445 271.0
[M+Na-2H]- 753.35527 299.6
[M]+ 732.38005 303.3
[M]- 732.38115 303.3
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.