CID 9915934

Maytansinol

Structural Information

Molecular Formula
C28H37ClN2O8
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1
InChIKey
QWPXBEHQFHACTK-RZKXNLMUSA-N
Compound name
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

64
Patents

564.2238 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.23108 235.7
[M+Na]+ 587.21302 245.1
[M-H]- 563.21652 234.6
[M+NH4]+ 582.25762 235.1
[M+K]+ 603.18696 244.2
[M+H-H2O]+ 547.22106 234.3
[M+HCOO]- 609.22200 230.3
[M+CH3COO]- 623.23765 239.0
[M+Na-2H]- 585.19847 234.5
[M]+ 564.22325 242.2
[M]- 564.22435 242.2
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