CID 482550

3.beta.-[n-(3''-carboxypropylamino)adipo-6'-yl]amino-olean-12-en-28-oic acid methyl ester

Structural Information

Molecular Formula
C41H66N2O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)NC(=O)CCCCC(=O)NCCCC(=O)O
InChI
InChI=1S/C41H66N2O6/c1-36(2)21-23-41(35(48)49-8)24-22-39(6)27(28(41)26-36)15-16-30-38(5)19-18-31(37(3,4)29(38)17-20-40(30,39)7)43-33(45)13-10-9-12-32(44)42-25-11-14-34(46)47/h15,28-31H,9-14,16-26H2,1-8H3,(H,42,44)(H,43,45)(H,46,47)/t28?,29?,30?,31-,38-,39+,40+,41-/m0/s1
InChIKey
PUQDUOQVPPOEQZ-CVZIQNSTSA-N
Compound name
4-[[6-[[(3S,6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]amino]-6-oxohexanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

682.49207 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.49935 254.6
[M+Na]+ 705.48129 252.9
[M-H]- 681.48479 252.6
[M+NH4]+ 700.52589 266.9
[M+K]+ 721.45523 250.6
[M+H-H2O]+ 665.48933 246.7
[M+HCOO]- 727.49027 249.3
[M+CH3COO]- 741.50592 282.2
[M+Na-2H]- 703.46674 251.9
[M]+ 682.49152 251.4
[M]- 682.49262 251.4
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.