CID 3011831

Schembl8132527

Structural Information

Molecular Formula
C43H66N6O13
SMILES
CCCCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C43H66N6O13/c1-8-9-10-11-16-28(24-50)44-39(59)30(21-25(2)3)48-42(62)37(43(5,6)7)49-41(61)31(22-27-15-13-12-14-26(27)4)47-38(58)29(17-19-34(52)53)46-40(60)32(23-36(56)57)45-33(51)18-20-35(54)55/h12-15,24-25,28-32,37H,8-11,16-23H2,1-7H3,(H,44,59)(H,45,51)(H,46,60)(H,47,58)(H,48,62)(H,49,61)(H,52,53)(H,54,55)(H,56,57)/t28-,29-,30-,31-,32-,37+/m0/s1
InChIKey
DBUKWACLTBJQJC-RQZJONMTSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxooctan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

874.4688 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.47608 277.5
[M+Na]+ 897.45802 274.2
[M-H]- 873.46152 284.2
[M+NH4]+ 892.50262 279.7
[M+K]+ 913.43196 266.9
[M+H-H2O]+ 857.46606 255.3
[M+HCOO]- 919.46700 280.1
[M+CH3COO]- 933.48265 321.2
[M+Na-2H]- 895.44347 316.6
[M]+ 874.46825 312.6
[M]- 874.46935 312.6
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