CID 500566

Schembl7486235

Structural Information

Molecular Formula
C40H60N6O13
SMILES
CCCC(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/C40H60N6O13/c1-8-11-25(21-47)41-36(56)27(18-22(2)3)45-39(59)34(40(5,6)7)46-38(58)28(19-24-13-10-9-12-23(24)4)44-35(55)26(14-16-31(49)50)43-37(57)29(20-33(53)54)42-30(48)15-17-32(51)52/h9-10,12-13,21-22,25-29,34H,8,11,14-20H2,1-7H3,(H,41,56)(H,42,48)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t25?,26-,27-,28-,29-,34+/m0/s1
InChIKey
GBHSZRFUNZJEBQ-XHCBGMKXSA-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-oxopentan-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

2
Patents

832.4218 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.42908 269.5
[M+Na]+ 855.41102 266.2
[M-H]- 831.41452 276.1
[M+NH4]+ 850.45562 271.7
[M+K]+ 871.38496 259.2
[M+H-H2O]+ 815.41906 247.5
[M+HCOO]- 877.42000 272.3
[M+CH3COO]- 891.43565 314.4
[M+Na-2H]- 853.39647 308.4
[M]+ 832.42125 304.7
[M]- 832.42235 304.7
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