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 243.0
[M+Na]+ 766.36568 242.7
[M-H]- 742.36918 244.9
[M+NH4]+ 761.41028 246.1
[M+K]+ 782.33962 242.8
[M+H-H2O]+ 726.37372 224.5
[M+HCOO]- 788.37466 247.0
[M+CH3COO]- 802.39031 314.4
[M+Na-2H]- 764.35113 287.5
[M]+ 743.37591 283.9
[M]- 743.37701 283.9
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.