CID 492451

Chembl405678

Structural Information

Molecular Formula
C48H67N7O15
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C48H67N7O15/c1-7-8-14-31(40(63)42(49)64)51-44(66)33(23-27(2)3)54-47(69)41(48(4,5)6)55-46(68)34(24-28-15-17-30(18-16-28)70-26-29-12-10-9-11-13-29)53-43(65)32(19-21-37(57)58)52-45(67)35(25-39(61)62)50-36(56)20-22-38(59)60/h9-13,15-18,27,31-35,41H,7-8,14,19-26H2,1-6H3,(H2,49,64)(H,50,56)(H,51,66)(H,52,67)(H,53,65)(H,54,69)(H,55,68)(H,57,58)(H,59,60)(H,61,62)/t31-,32-,33-,34-,35-,41+/m0/s1
InChIKey
ZRHFZHPDUDBZLD-QPBVVVOVSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

981.46954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.47682 297.4
[M+Na]+ 1004.4588 292.9
[M-H]- 980.46226 306.0
[M+NH4]+ 999.50336 299.5
[M+K]+ 1020.4327 286.4
[M+H-H2O]+ 964.46680 272.5
[M+HCOO]- 1026.4677 299.3
[M+CH3COO]- 1040.4834 301.3
[M+Na-2H]- 1002.4442 338.3
[M]+ 981.46899 334.1
[M]- 981.47009 334.1
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

patents stripe