CID 510408

(3br,4r,6ar)-3a-[({6-deoxy-4-o-methyl-3-o-[(octylamino)carbonyl]-b-d-altropyranosyl}oxy)methyl]-7-formyl-1-isopropyl-4-methyl-3,3a,3b,4,5,6,6a,7-octahydro-7ah-3,7-methanocyclopenta[a]pentalene-7a-carboxylic acid

Structural Information

Molecular Formula
C35H55NO9
SMILES
CCCCCCCCNC(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OCC23[C@@H]4[C@@H](CC[C@H]4C5(C2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C35H55NO9/c1-7-8-9-10-11-12-15-36-32(41)45-29-27(38)30(44-22(5)28(29)42-6)43-19-34-23-16-25(20(2)3)35(34,31(39)40)33(17-23,18-37)24-14-13-21(4)26(24)34/h16,18,20-24,26-30,38H,7-15,17,19H2,1-6H3,(H,36,41)(H,39,40)/t21-,22-,23?,24-,26-,27+,28-,29+,30-,33?,34?,35?/m1/s1
InChIKey
DXJITEXRXTYMPZ-VVOBVVPYSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(octylcarbamoyloxy)oxan-2-yl]oxymethyl]-4-methyl-12-propan-2-yltetracyclo[6.4.0.02,10.03,7]dodec-11-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.3877 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.39498 247.0
[M+Na]+ 656.37692 246.7
[M-H]- 632.38042 250.8
[M+NH4]+ 651.42152 261.2
[M+K]+ 672.35086 244.9
[M+H-H2O]+ 616.38496 248.1
[M+HCOO]- 678.38590 251.9
[M+CH3COO]- 692.40155 267.8
[M+Na-2H]- 654.36237 238.8
[M]+ 633.38715 255.1
[M]- 633.38825 255.1
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.