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
1
Annotation Hits

11
References

4357
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

No literature data available for this compound.

Patent stripe

patents stripe