CID 444461

(9s,10s)-9-(s-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene

Structural Information

Molecular Formula
C24H27N3O7S
SMILES
C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21-,22-/m0/s1
InChIKey
JNNIZILNBMPOAC-GPHNJDIKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

501.15698 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16426 208.6
[M+Na]+ 524.14620 206.7
[M-H]- 500.14970 206.5
[M+NH4]+ 519.19080 213.0
[M+K]+ 540.12014 204.6
[M+H-H2O]+ 484.15424 201.1
[M+HCOO]- 546.15518 214.5
[M+CH3COO]- 560.17083 244.5
[M+Na-2H]- 522.13165 206.6
[M]+ 501.15643 208.4
[M]- 501.15753 208.4
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