CID 455665

Rpi-856 c/d

Structural Information

Molecular Formula
C39H56N6O10
SMILES
CC(C)C[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C(C2=CC(=CC(=C2)O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C39H56N6O10/c1-19(2)14-28(42-37(52)32(45-35(50)29(40)20(3)4)24-16-25(46)18-26(47)17-24)34(49)41-27(15-23-12-10-9-11-13-23)33(48)38(53)43-30(21(5)6)36(51)44-31(22(7)8)39(54)55/h9-13,16-22,27-32,46-47H,14-15,40H2,1-8H3,(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,45,50)(H,54,55)/t27?,28-,29-,30-,31-,32?/m0/s1
InChIKey
VRJLRNCZYOXNGS-BHBQUVKGSA-N
Compound name
(2S)-2-[[(2S)-2-[[3-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.40576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.41304 275.6
[M+Na]+ 791.39498 274.8
[M-H]- 767.39848 283.6
[M+NH4]+ 786.43958 279.4
[M+K]+ 807.36892 267.9
[M+H-H2O]+ 751.40302 252.9
[M+HCOO]- 813.40396 279.8
[M+CH3COO]- 827.41961 308.4
[M+Na-2H]- 789.38043 315.3
[M]+ 768.40521 321.8
[M]- 768.40631 321.8
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.