CID 135487419

Idetrexed

Structural Information

Molecular Formula
C32H33N5O10
SMILES
C#CCN([C@H]1CCC2=CC3=C(C=C12)C(=O)NC(=N3)CO)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
InChIKey
NVHRBQOZEMFKLD-CUYJMHBOSA-N
Compound name
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

677
Patents

647.2227 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.22998 254.9
[M+Na]+ 670.21192 256.0
[M-H]- 646.21542 248.6
[M+NH4]+ 665.25652 254.8
[M+K]+ 686.18586 250.4
[M+H-H2O]+ 630.21996 235.0
[M+HCOO]- 692.22090 256.0
[M+CH3COO]- 706.23655 271.5
[M+Na-2H]- 668.19737 269.5
[M]+ 647.22215 278.2
[M]- 647.22325 278.2
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