CID 484158

Nsc699848

Structural Information

Molecular Formula
C65H80N2O14
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)CCC=C(C5=CC(=C(C(=C5)NC(=O)C6=CC(=C(C=C6)OC)C(=O)O)OC)C(=O)O)C7=CC(=C(C(=C7)NC(=O)C8=CC(=C(C=C8)OC)C(=O)O)OC)C(=O)O)C)C
InChI
InChI=1S/C65H80N2O14/c1-35(2)12-10-13-36(3)49-20-21-50-44-19-18-42-28-37(24-26-64(42,4)51(44)25-27-65(49,50)5)14-11-15-43(40-31-47(62(74)75)56(80-8)52(33-40)66-58(68)38-16-22-54(78-6)45(29-38)60(70)71)41-32-48(63(76)77)57(81-9)53(34-41)67-59(69)39-17-23-55(79-7)46(30-39)61(72)73/h15-17,22-23,29-37,42,44,49-51H,10-14,18-21,24-28H2,1-9H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t36-,37+,42+,44+,49-,50+,51+,64+,65-/m1/s1
InChIKey
QLQSFWWDGAOSFG-HYGSCHKWSA-N
Compound name
5-[1-[3-carboxy-5-[(3-carboxy-4-methoxybenzoyl)amino]-4-methoxyphenyl]-4-[(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]but-1-enyl]-3-[(3-carboxy-4-methoxybenzoyl)amino]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1112.5609 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.5682 330.8
[M+Na]+ 1135.5501 337.3
[M-H]- 1111.5536 338.3
[M+NH4]+ 1130.5947 335.6
[M+K]+ 1151.5241 325.1
[M+H-H2O]+ 1095.5582 310.3
[M+HCOO]- 1157.5591 335.2
[M+CH3COO]- 1171.5748 336.7
[M+Na-2H]- 1133.5356 359.1
[M]+ 1112.5604 366.1
[M]- 1112.5614 366.1
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.