CID 481059

Nsc697449

Structural Information

Molecular Formula
C44H57Cl2NO7
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C
InChI
InChI=1S/C44H57Cl2NO7/c1-23(2)7-6-8-24(3)33-11-12-34-29-10-9-27-21-28(13-15-43(27,4)35(29)14-16-44(33,34)5)47-38(48)22-30(25-17-31(41(51)52)39(49)36(45)19-25)26-18-32(42(53)54)40(50)37(46)20-26/h17-20,22-24,27-29,33-35,49-50H,6-16,21H2,1-5H3,(H,47,48)(H,51,52)(H,53,54)/t24-,27+,28+,29+,33-,34+,35+,43+,44-/m1/s1
InChIKey
DALYRJOVRHVELZ-IRULVHOCSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxoprop-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

781.3512 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.35848 272.9
[M+Na]+ 804.34042 270.4
[M-H]- 780.34392 275.1
[M+NH4]+ 799.38502 274.7
[M+K]+ 820.31436 266.1
[M+H-H2O]+ 764.34846 268.8
[M+HCOO]- 826.34940 258.8
[M+CH3COO]- 840.36505 292.2
[M+Na-2H]- 802.32587 258.9
[M]+ 781.35065 271.3
[M]- 781.35175 271.3
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.