CID 3052086

68427-00-9

Structural Information

Molecular Formula
C46H73Cl2N9O10
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(=O)CNC2=CC=C(C=C2)N(CCCl)CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H73Cl2N9O10/c1-30(2)27-34(52-40(61)36-15-12-24-57(36)42(63)33(53-44(65)67-46(6,7)8)13-9-10-22-49-43(64)66-45(3,4)5)39(60)51-29-38(59)56-23-11-14-35(56)41(62)54-37(58)28-50-31-16-18-32(19-17-31)55(25-20-47)26-21-48/h16-19,30,33-36,50H,9-15,20-29H2,1-8H3,(H,49,64)(H,51,60)(H,52,61)(H,53,65)(H,54,58,62)/t33-,34+,35+,36+/m1/s1
InChIKey
FWJNICHBGOEIEC-WISKXVKBSA-N
Compound name
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.4857 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.49298 267.0
[M+Na]+ 1004.4749 267.4
[M-H]- 980.47842 270.8
[M+NH4]+ 999.51952 269.4
[M+K]+ 1020.4489 264.1
[M+H-H2O]+ 964.48296 244.5
[M+HCOO]- 1026.4839 270.0
[M+CH3COO]- 1040.4996 334.7
[M+Na-2H]- 1002.4604 297.6
[M]+ 981.48515 298.7
[M]- 981.48625 298.7
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

No patent data available for this compound.