CID 500567

Schembl8145905

Structural Information

Molecular Formula
C41H62N6O13
SMILES
CCCCC(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/C41H62N6O13/c1-8-9-14-26(22-48)42-37(57)28(19-23(2)3)46-40(60)35(41(5,6)7)47-39(59)29(20-25-13-11-10-12-24(25)4)45-36(56)27(15-17-32(50)51)44-38(58)30(21-34(54)55)43-31(49)16-18-33(52)53/h10-13,22-23,26-30,35H,8-9,14-21H2,1-7H3,(H,42,57)(H,43,49)(H,44,58)(H,45,56)(H,46,60)(H,47,59)(H,50,51)(H,52,53)(H,54,55)/t26?,27-,28-,29-,30-,35+/m0/s1
InChIKey
JNVSOXAVPXZJOV-HNZXQDQSSA-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-(1-oxohexan-2-ylamino)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

2
References

1
Patents

846.4375 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.44478 272.2
[M+Na]+ 869.42672 268.9
[M-H]- 845.43022 278.8
[M+NH4]+ 864.47132 274.4
[M+K]+ 885.40066 261.8
[M+H-H2O]+ 829.43476 250.1
[M+HCOO]- 891.43570 274.9
[M+CH3COO]- 905.45135 316.7
[M+Na-2H]- 867.41217 311.1
[M]+ 846.43695 307.4
[M]- 846.43805 307.4
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