CID 139033611

Lorvotuzumab mertansine

Structural Information

Molecular Formula
C46H68ClN5O13S2
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)CCSSC(C)CCC(=O)NCCCC[C@@H](C(=O)O)N)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C46H68ClN5O13S2/c1-26-13-12-15-35(62-9)46(60)25-34(63-44(59)50-46)28(3)41-45(5,65-41)36(24-39(55)52(7)32-22-30(21-26)23-33(61-8)40(32)47)64-43(58)29(4)51(6)38(54)18-20-66-67-27(2)16-17-37(53)49-19-11-10-14-31(48)42(56)57/h12-13,15,22-23,27-29,31,34-36,41,60H,10-11,14,16-21,24-25,48H2,1-9H3,(H,49,53)(H,50,59)(H,56,57)/b15-12+,26-13+/t27?,28-,29+,31+,34+,35-,36+,41+,45+,46+/m1/s1
InChIKey
MFZSNESUTRVBQX-XEURHVNRSA-N
Compound name
(2S)-2-amino-6-[4-[[3-[[(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]-3-oxopropyl]disulfanyl]pentanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

4262
Patents

997.39435 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.40163 259.2
[M+Na]+ 1020.3836 266.8
[M-H]- 996.38707 259.9
[M+NH4]+ 1015.4282 262.3
[M+K]+ 1036.3575 246.6
[M+H-H2O]+ 980.39161 239.0
[M+HCOO]- 1042.3926 263.5
[M+CH3COO]- 1056.4082 266.5
[M+Na-2H]- 1018.3690 287.3
[M]+ 997.39380 290.0
[M]- 997.39490 290.0
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