CID 3052084

68426-98-2

Structural Information

Molecular Formula
C36H57Cl2N9O6
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](CCCCN)N
InChI
InChI=1S/C36H57Cl2N9O6/c1-24(2)21-28(43-34(51)30-9-6-18-47(30)36(53)27(40)7-3-4-16-39)33(50)42-23-32(49)46-17-5-8-29(46)35(52)44-31(48)22-41-25-10-12-26(13-11-25)45(19-14-37)20-15-38/h10-13,24,27-30,41H,3-9,14-23,39-40H2,1-2H3,(H,42,50)(H,43,51)(H,44,48,52)/t27-,28+,29+,30+/m1/s1
InChIKey
MSKPQTGQKVQONN-RYTSNQFKSA-N
Compound name
(2S)-N-[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]-1-[2-[[(2S)-2-[[(2S)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.38086 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.38814 246.9
[M+Na]+ 804.37008 248.2
[M-H]- 780.37358 247.8
[M+NH4]+ 799.41468 249.5
[M+K]+ 820.34402 249.0
[M+H-H2O]+ 764.37812 225.9
[M+HCOO]- 826.37906 250.4
[M+CH3COO]- 840.39471 306.3
[M+Na-2H]- 802.35553 275.3
[M]+ 781.38031 280.3
[M]- 781.38141 280.3
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.