CID 122706786

Vipivotide tetraxetan

Structural Information

Molecular Formula
C49H71N9O16
SMILES
C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C49H71N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t32?,35?,37-,38-,39-/m0/s1
InChIKey
JBHPLHATEXGMQR-VLOIPPKDSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

416
References

1406
Patents

1041.5018 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5091 316.2
[M+Na]+ 1064.4910 310.5
[M-H]- 1040.4945 312.8
[M+NH4]+ 1059.5356 313.0
[M+K]+ 1080.4650 296.8
[M+H-H2O]+ 1024.4991 283.2
[M+HCOO]- 1086.5000 312.6
[M+CH3COO]- 1100.5157 314.4
[M+Na-2H]- 1062.4765 338.0
[M]+ 1041.5013 334.0
[M]- 1041.5023 334.0
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

patents stripe