CID 175674447

Pimecrolimus impurity 1

Structural Information

Molecular Formula
C42H66ClNO11
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)C)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC
InChI
InChI=1S/C42H66ClNO11/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)44-15-11-10-12-31(44)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-30(43)34(21-29)51-7/h17,19,24-25,27-31,33-38,46,50H,10-16,18,20-22H2,1-9H3/b23-17?,26-19+/t24-,25+,27+,28+,29-,30-,31-,33-,34+,35-,36-,37+,38+,42+/m0/s1
InChIKey
NUZRMODSSXQLLP-MEURTNKXSA-N
Compound name
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.43243 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.43971 277.9
[M+Na]+ 818.42165 281.2
[M-H]- 794.42515 271.5
[M+NH4]+ 813.46625 276.6
[M+K]+ 834.39559 262.2
[M+H-H2O]+ 778.42969 284.3
[M+HCOO]- 840.43063 277.8
[M+CH3COO]- 854.44628 293.0
[M+Na-2H]- 816.40710 296.6
[M]+ 795.43188 281.5
[M]- 795.43298 281.5
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.