CID 496926

Chembl137753

Structural Information

Molecular Formula
C47H80N2O5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C
InChI
InChI=1S/C47H80N2O5/c1-31(2)30-35(41(52)53)49-39(51)18-16-14-12-10-11-13-15-17-29-48-42(54)47-26-21-33(32(3)4)40(47)34-19-20-37-44(7)24-23-38(50)43(5,6)36(44)22-25-46(37,9)45(34,8)27-28-47/h31,33-38,40,50H,3,10-30H2,1-2,4-9H3,(H,48,54)(H,49,51)(H,52,53)/t33-,34+,35-,36-,37+,38-,40+,44-,45+,46+,47-/m0/s1
InChIKey
HOCLBLFLMIETIN-KWDFJDOLSA-N
Compound name
(2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

752.60675 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.61403 277.6
[M+Na]+ 775.59597 270.9
[M-H]- 751.59947 272.6
[M+NH4]+ 770.64057 286.1
[M+K]+ 791.56991 266.5
[M+H-H2O]+ 735.60401 273.0
[M+HCOO]- 797.60495 267.4
[M+CH3COO]- 811.62060 296.5
[M+Na-2H]- 773.58142 266.2
[M]+ 752.60620 271.7
[M]- 752.60730 271.7
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.