CID 91667591

Soravtansine

Structural Information

Molecular Formula
C42H60ClN3O15S3
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)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCC(C(=O)O)S(=O)(=O)O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C42H60ClN3O15S3/c1-23-12-11-13-31(58-10)42(53)22-29(59-39(52)44-42)24(2)36-41(6,61-36)32(21-34(48)46(8)27-19-26(18-23)20-28(57-9)35(27)43)60-38(51)25(3)45(7)33(47)14-16-40(4,5)63-62-17-15-30(37(49)50)64(54,55)56/h11-13,19-20,24-25,29-32,36,53H,14-18,21-22H2,1-10H3,(H,44,52)(H,49,50)(H,54,55,56)/b13-11+,23-12+/t24-,25+,29+,30?,31-,32+,36+,41+,42+/m1/s1
InChIKey
GQSPYHXXAXFCRB-DSIKUUPMSA-N
Compound name
4-[[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

917
References

3
Patents

977.28754 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.29482 226.0
[M+Na]+ 1000.2768 236.8
[M-H]- 976.28026 227.5
[M+NH4]+ 995.32136 230.1
[M+K]+ 1016.2507 213.4
[M+H-H2O]+ 960.28480 208.8
[M+HCOO]- 1022.2857 232.1
[M+CH3COO]- 1036.3014 236.0
[M+Na-2H]- 998.26221 250.6
[M]+ 977.28699 253.8
[M]- 977.28809 253.8
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