CID 376188

Nsc656722

Structural Information

Molecular Formula
C27H22N2O4
SMILES
C1[C@@H]2[C@H]([C@H]3[C@H]([C@@]2(C4=CC=CC=C4NC1=O)O)C(=O)NC5=CC=CC=C5C3=O)C6=CC=CC=C6
InChI
InChI=1S/C27H22N2O4/c30-21-14-18-22(15-8-2-1-3-9-15)23-24(27(18,33)17-11-5-7-13-20(17)28-21)26(32)29-19-12-6-4-10-16(19)25(23)31/h1-13,18,22-24,33H,14H2,(H,28,30)(H,29,32)/t18-,22-,23+,24+,27+/m1/s1
InChIKey
BZVXSMHETRHAGD-MUPGJOOLSA-N
Compound name
(1R,2S,12R,13R,14S)-2-hydroxy-13-phenyl-9,22-diazapentacyclo[12.9.0.02,12.03,8.016,21]tricosa-3,5,7,16,18,20-hexaene-10,15,23-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16524 213.1
[M+Na]+ 461.14718 223.2
[M-H]- 437.15068 220.6
[M+NH4]+ 456.19178 224.2
[M+K]+ 477.12112 217.2
[M+H-H2O]+ 421.15522 207.5
[M+HCOO]- 483.15616 221.0
[M+CH3COO]- 497.17181 219.2
[M+Na-2H]- 459.13263 212.7
[M]+ 438.15741 205.9
[M]- 438.15851 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.