CID 480171

Bcvir

Structural Information

Molecular Formula
C49H92N12O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN)C(C)C
InChI
InChI=1S/C49H92N12O10/c1-33(2)31-39(49(70)71)59-45(66)36(20-10-14-26-51)56-42(64)32-61-30-18-6-5-17-29-54-47(68)43(34(3)4)60-41(63)24-8-7-23-40(62)55-35(19-9-13-25-50)44(65)57-37(21-11-15-27-52)46(67)58-38(48(61)69)22-12-16-28-53/h33-39,43H,5-32,50-53H2,1-4H3,(H,54,68)(H,55,62)(H,56,64)(H,57,65)(H,58,67)(H,59,66)(H,60,63)(H,70,71)/t35-,36-,37-,38-,39-,43-/m0/s1
InChIKey
ZIQHURAGPBKSFG-KRGRWBGYSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1008.70593 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.7132 314.6
[M+Na]+ 1031.6951 310.4
[M-H]- 1007.6987 303.2
[M+NH4]+ 1026.7398 309.1
[M+K]+ 1047.6691 294.8
[M+H-H2O]+ 991.70319 278.7
[M+HCOO]- 1053.7041 308.7
[M+CH3COO]- 1067.7198 310.6
[M+Na-2H]- 1029.6806 331.3
[M]+ 1008.7054 322.0
[M]- 1008.7065 322.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.