CID 484544

Schembl7432642

Structural Information

Molecular Formula
C42H63N7O14
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=CC=C1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C42H63N7O14/c1-8-9-14-25(34(57)36(43)58)45-38(60)27(19-22(2)3)48-41(63)35(42(5,6)7)49-40(62)28(20-24-13-11-10-12-23(24)4)47-37(59)26(15-17-31(51)52)46-39(61)29(21-33(55)56)44-30(50)16-18-32(53)54/h10-13,22,25-29,35H,8-9,14-21H2,1-7H3,(H2,43,58)(H,44,50)(H,45,60)(H,46,61)(H,47,59)(H,48,63)(H,49,62)(H,51,52)(H,53,54)(H,55,56)/t25-,26-,27-,28-,29-,35+/m0/s1
InChIKey
CEEARFKAZMLMSC-VSOQFLMTSA-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]-3-(2-methylphenyl)-1-oxopropan-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

889.4433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.45058 280.1
[M+Na]+ 912.43252 274.9
[M-H]- 888.43602 287.7
[M+NH4]+ 907.47712 281.9
[M+K]+ 928.40646 269.2
[M+H-H2O]+ 872.44056 257.1
[M+HCOO]- 934.44150 282.1
[M+CH3COO]- 948.45715 284.6
[M+Na-2H]- 910.41797 321.1
[M]+ 889.44275 315.2
[M]- 889.44385 315.2
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