CID 5481010

Boc-ala-p-(2,3-dibromopropyl)-g-i-v-ome

Structural Information

Molecular Formula
C34H53Br2N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C(C)N(C(CBr)Br)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H53Br2N5O8/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
XXRLHLHDMGMJOP-BGSSZIPHSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[2-[1,2-dibromoethyl-[(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

817.2261 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.23338 285.1
[M+Na]+ 840.21532 300.2
[M-H]- 816.21882 301.7
[M+NH4]+ 835.25992 304.2
[M+K]+ 856.18926 299.6
[M+H-H2O]+ 800.22336 288.6
[M+HCOO]- 862.22430 268.4
[M+CH3COO]- 876.23995 288.2
[M+Na-2H]- 838.20077 281.1
[M]+ 817.22555 279.5
[M]- 817.22665 279.5
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.