CID 71586938

Tripaba panthenol

Structural Information

Molecular Formula
C30H34N4O7
SMILES
CC(C)(COC(=O)C1=CC=C(C=C1)N)[C@H](C(=O)NCCCOC(=O)C2=CC=C(C=C2)N)OC(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C30H34N4O7/c1-30(2,18-40-28(37)20-6-12-23(32)13-7-20)25(41-29(38)21-8-14-24(33)15-9-21)26(35)34-16-3-17-39-27(36)19-4-10-22(31)11-5-19/h4-15,25H,3,16-18,31-33H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKey
ODWBIPXDNXPGLT-VWLOTQADSA-N
Compound name
3-[[(2R)-2,4-bis[(4-aminobenzoyl)oxy]-3,3-dimethylbutanoyl]amino]propyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

356
Patents

562.24274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.25002 233.5
[M+Na]+ 585.23196 238.4
[M+NH4]+ 580.27656 233.8
[M+K]+ 601.20590 236.7
[M-H]- 561.23546 236.3
[M+Na-2H]- 583.21741 236.9
[M]+ 562.24219 234.1
[M]- 562.24329 234.1
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