CID 440995

Lactose

Structural Information

Molecular Formula
C12H22O11
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
InChIKey
GUBGYTABKSRVRQ-QKKXKWKRSA-N
Compound name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

63251
References

475753
Patents

342.1162 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.123476 174.7
[M+Na]+ 365.105418 178.0
[M-H]- 341.108924 172.1
[M+NH4]+ 360.150023 180.1
[M+K]+ 381.079358 178.7
[M+H-H2O]+ 325.113460 168.3
[M+HCOO]- 387.114401 178.6
[M+CH3COO]- 401.130051 198.9
[M+Na-2H]- 363.090866 172.0
[M]+ 342.11565142 171.2
[M]- 342.11674858 171.2
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

patents stripe