CID 44150368

Einecs 282-876-6

Structural Information

Molecular Formula
C45H67Cl4N13O6
SMILES
COC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C(C2=CC=CC=C2)N(CCCl)CCCl)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C3=CC=CC=C3)N(CCCl)CCCl)N
InChI
InChI=1S/C45H67Cl4N13O6/c1-68-44(67)35(27-32-28-54-29-56-32)59-43(66)37(39(31-13-6-3-7-14-31)62(25-19-48)26-20-49)60-41(64)33(15-8-9-21-50)57-40(63)34(16-10-22-55-45(52)53)58-42(65)36(51)38(30-11-4-2-5-12-30)61(23-17-46)24-18-47/h2-7,11-14,28-29,33-39H,8-10,15-27,50-51H2,1H3,(H,54,56)(H,57,63)(H,58,65)(H,59,66)(H,60,64)(H4,52,53,55)/t33-,34-,35-,36-,37-,38?,39?/m0/s1
InChIKey
ZBMNGYBCAIVDPF-JBRPCPEDSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.4092 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.416476 261.7
[M+Na]+ 1048.398418 261.8
[M-H]- 1024.401924 265.4
[M+NH4]+ 1043.443023 264.9
[M+K]+ 1064.372358 260.9
[M+H-H2O]+ 1008.406460 240.4
[M+HCOO]- 1070.407401 265.2
[M+CH3COO]- 1084.423051 267.6
[M+Na-2H]- 1046.383866 300.9
[M]+ 1025.40865142 305.1
[M]- 1025.40974858 305.1
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.