CID 76958588

Db12030

Structural Information

Molecular Formula
C51H65N3O11S
SMILES
C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)NC1=CC(=C(C=C1)C2C3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O)C(=O)O)[C@H]5CC[C@@H]6[C@@]5([C@H](C[C@H]7[C@H]6[C@@H](C[C@H]8[C@@]7(CC[C@H](C8)O)C)O)O)C
InChI
InChI=1S/C51H65N3O11S/c1-26(36-14-15-37-46-38(25-43(59)51(36,37)3)50(2)18-17-31(57)20-27(50)21-40(46)58)7-16-44(60)54-39(48(63)64)6-4-5-19-52-49(66)53-28-8-11-32(35(22-28)47(61)62)45-33-12-9-29(55)23-41(33)65-42-24-30(56)10-13-34(42)45/h8-13,22-24,26-27,31,36-40,43,45-46,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H,63,64)(H2,52,53,66)/t26-,27+,31-,36-,37+,38+,39+,40-,43+,46+,50+,51-/m1/s1
InChIKey
PVZRIVQDZVBHOW-TZCNZRNCSA-N
Compound name
5-[[(5S)-5-carboxy-5-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentyl]carbamothioylamino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.43396 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.44124 301.7
[M+Na]+ 950.42318 307.3
[M-H]- 926.42668 303.5
[M+NH4]+ 945.46778 305.7
[M+K]+ 966.39712 304.1
[M+H-H2O]+ 910.43122 286.7
[M+HCOO]- 972.43216 305.9
[M+CH3COO]- 986.44781 308.1
[M+Na-2H]- 948.40863 328.3
[M]+ 927.43341 334.0
[M]- 927.43451 334.0
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.