CID 500570

Schembl8141259

Structural Information

Molecular Formula
C40H58N6O13
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC=C)C=O)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H58N6O13/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/h8-10,12-13,21-22,25-29,34H,1,11,14-20H2,2-7H3,(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
SCLNSSVPUXRVGL-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-oxopent-4-en-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

830.4062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.41348 268.0
[M+Na]+ 853.39542 264.6
[M-H]- 829.39892 274.7
[M+NH4]+ 848.44002 270.2
[M+K]+ 869.36936 257.7
[M+H-H2O]+ 813.40346 246.0
[M+HCOO]- 875.40440 270.8
[M+CH3COO]- 889.42005 313.9
[M+Na-2H]- 851.38087 306.8
[M]+ 830.40565 303.2
[M]- 830.40675 303.2
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