CID 499109

Nsc656401

Structural Information

Molecular Formula
C31H37NO6
SMILES
CC(C)C1=CC23CCC4C(C2CC1[C@@H]5[C@H]3C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)O)(CCCC4(C)C(=O)O)C
InChI
InChI=1S/C31H37NO6/c1-16(2)20-15-31-13-10-21-29(3,11-5-12-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-6-17(7-9-18)27(35)36/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H,37,38)/t19?,21?,22?,23-,24+,29?,30?,31?/m1/s1
InChIKey
WRODMTDCIBOFJL-NOSQDPBSSA-N
Compound name
(13R,17R)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2621 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.26938 217.9
[M+Na]+ 542.25132 219.1
[M-H]- 518.25482 217.3
[M+NH4]+ 537.29592 233.0
[M+K]+ 558.22526 214.4
[M+H-H2O]+ 502.25936 207.9
[M+HCOO]- 564.26030 212.5
[M+CH3COO]- 578.27595 220.7
[M+Na-2H]- 540.23677 215.4
[M]+ 519.26155 215.9
[M]- 519.26265 215.9
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.