CID 10306739

Carcinoembryonic antigen cea

Structural Information

Molecular Formula
C43H69N11O14
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C43H69N11O14/c1-20(2)12-27(50-37(61)26(44)15-24-8-10-25(56)11-9-24)40(64)54-32(19-55)38(62)47-18-35(59)48-23(7)36(60)49-29(16-33(45)57)41(65)51-28(13-21(3)4)39(63)52-30(17-34(46)58)42(66)53-31(43(67)68)14-22(5)6/h8-11,20-23,26-32,55-56H,12-19,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,62)(H,48,59)(H,49,60)(H,50,61)(H,51,65)(H,52,63)(H,53,66)(H,54,64)(H,67,68)/t23-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
JHESAKNQFPFWLN-UOGODTEOSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17147
References

0
Patents

963.50256 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.509836 308.9
[M+Na]+ 986.491778 298.9
[M-H]- 962.495284 316.7
[M+NH4]+ 981.536383 309.1
[M+K]+ 1002.465718 298.9
[M+H-H2O]+ 946.499820 283.8
[M+HCOO]- 1008.500761 308.2
[M+CH3COO]- 1022.516411 309.6
[M+Na-2H]- 984.477226 354.1
[M]+ 963.50201142 340.5
[M]- 963.50310858 340.5
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

No patent data available for this compound.