CID 24832836

102516-63-2

Structural Information

Molecular Formula
C32H55Cl2N11O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C32H55Cl2N11O5/c1-3-4-8-24(29(48)44-26(30(49)50-2)20-21-10-12-22(13-11-21)45(18-14-33)19-15-34)43-28(47)25(9-6-17-41-32(38)39)42-27(46)23(35)7-5-16-40-31(36)37/h10-13,23-26H,3-9,14-20,35H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25-,26-/m0/s1
InChIKey
KSDSAUCFPXBCNR-CQJMVLFOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.37646 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.38374 237.0
[M+Na]+ 766.36568 242.3
[M+NH4]+ 761.41028 280.9
[M+K]+ 782.33962 232.3
[M-H]- 742.36918 236.8
[M+Na-2H]- 764.35113 258.4
[M]+ 743.37591 241.6
[M]- 743.37701 241.6
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.