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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.