CID 5481011

Boc-a-p-(2,3-dichloropropyl)-g-i-v-ome

Structural Information

Molecular Formula
C34H53Cl2N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C(C)N(C(CCl)Cl)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H53Cl2N5O8/c1-11-20(4)27(30(44)39-26(19(2)3)32(46)48-10)40-29(43)22(6)41(25(36)18-35)31(45)24(17-23-15-13-12-14-16-23)38-28(42)21(5)37-33(47)49-34(7,8)9/h12-16,19-22,24-27H,11,17-18H2,1-10H3,(H,37,47)(H,38,42)(H,39,44)(H,40,43)/t20-,21-,22?,24-,25?,26-,27-/m0/s1
InChIKey
WGXACEDGXZMQTR-BGSSZIPHSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[2-[1,2-dichloroethyl-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.32715 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.33443 239.7
[M+Na]+ 752.31637 259.8
[M-H]- 728.31987 263.0
[M+NH4]+ 747.36097 265.2
[M+K]+ 768.29031 259.2
[M+H-H2O]+ 712.32441 245.8
[M+HCOO]- 774.32535 219.5
[M+CH3COO]- 788.34100 295.2
[M+Na-2H]- 750.30182 237.7
[M]+ 729.32660 239.9
[M]- 729.32770 239.9
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.