CID 155464989

A9qkn9cw96

Structural Information

Molecular Formula
C41H63BrN8O15
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCCCCC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=CC=C(C=C2)Br)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C41H63BrN8O15/c42-30-10-8-29(9-11-30)24-50(15-5-3-6-31(39(61)62)44-41(65)45-32(40(63)64)12-13-35(53)54)34(52)7-2-1-4-14-43-33(51)25-46-16-18-47(26-36(55)56)20-22-49(28-38(59)60)23-21-48(19-17-46)27-37(57)58/h8-11,31-32H,1-7,12-28H2,(H,43,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,44,45,65)/t31-,32-/m0/s1
InChIKey
FEQPZHVLQCCHSW-ACHIHNKUSA-N
Compound name
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

986.3596 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.36688 306.9
[M+Na]+ 1009.3488 302.5
[M-H]- 985.35232 302.9
[M+NH4]+ 1004.3934 303.8
[M+K]+ 1025.3228 287.0
[M+H-H2O]+ 969.35686 277.7
[M+HCOO]- 1031.3578 303.8
[M+CH3COO]- 1045.3735 305.7
[M+Na-2H]- 1007.3343 324.1
[M]+ 986.35905 321.1
[M]- 986.36015 321.1
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

patents stripe