CID 438226

Nsc626665

Structural Information

Molecular Formula
C50H52N4O8
SMILES
CC1=C(C(=C2C3=C4C5=C6C(=C13)C(=C(C(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)CN9CCCC9)O)C2=O)O)CN1CCCC1)O)O)CN1CCCC1)C)O)CN1CCCC1
InChI
InChI=1S/C50H52N4O8/c1-23-25(19-51-11-3-4-12-51)43(55)39-31-29(23)30-24(2)26(20-52-13-5-6-14-52)44(56)40-32(30)34-33(31)35-37(45(57)27(21-53-15-7-8-16-53)47(59)41(35)49(39)61)38-36(34)42(50(40)62)48(60)28(46(38)58)22-54-17-9-10-18-54/h55-60H,3-22H2,1-2H3
InChIKey
SVQRRZSPJHAAOC-UHFFFAOYSA-N
Compound name
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,12,17,23-tetrakis(pyrrolidin-1-ylmethyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.37854 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.38582 282.5
[M+Na]+ 859.36776 293.6
[M-H]- 835.37126 280.6
[M+NH4]+ 854.41236 286.6
[M+K]+ 875.34170 293.3
[M+H-H2O]+ 819.37580 271.2
[M+HCOO]- 881.37674 287.2
[M+CH3COO]- 895.39239 289.6
[M+Na-2H]- 857.35321 279.5
[M]+ 836.37799 304.6
[M]- 836.37909 304.6
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.