CID 445561

Ap-22408

Structural Information

Molecular Formula
C30H41N3O10P2
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCC3=CC(=C(C=C23)C(=O)N)OCC4CCCCC4
InChI
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
InChIKey
SPSGYTWOIGAABK-DQEYMECFSA-N
Compound name
[4-[(2S)-2-acetamido-3-[[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxopropyl]-2-phosphonophenyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

48
Patents

665.22675 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.23403 231.0
[M+Na]+ 688.21597 229.7
[M-H]- 664.21947 228.8
[M+NH4]+ 683.26057 229.8
[M+K]+ 704.18991 214.8
[M+H-H2O]+ 648.22401 208.1
[M+HCOO]- 710.22495 231.9
[M+CH3COO]- 724.24060 271.0
[M+Na-2H]- 686.20142 249.9
[M]+ 665.22620 241.4
[M]- 665.22730 241.4
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