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

17124
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]+ 964.50984 308.9
[M+Na]+ 986.49178 298.9
[M-H]- 962.49528 316.7
[M+NH4]+ 981.53638 309.1
[M+K]+ 1002.4657 298.9
[M+H-H2O]+ 946.49982 283.8
[M+HCOO]- 1008.5008 308.2
[M+CH3COO]- 1022.5164 309.6
[M+Na-2H]- 984.47723 354.1
[M]+ 963.50201 340.5
[M]- 963.50311 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.