CID 197367

Wf-11899a

Structural Information

Molecular Formula
C51H82N8O21S
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C(N)O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CC(C[C@H]1C(=O)C2([C@]3(C(=O)NC(CC(=O)N3C(C2(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)C)(CC(=O)N)O)C(=O)[C@H]([C@@H](C)O)N)O)O
InChI
InChI=1S/C51H82N8O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(66)55-32(23-35(64)44(54)70)45(71)56-41(28(3)61)46(72)58-26-31(62)22-33(58)42(68)51(76)49(43(69)40(53)27(2)60)47(73)57-48(74,24-37(52)65)25-39(67)59(49)29(4)50(51,75)30-19-20-34(63)36(21-30)80-81(77,78)79/h19-21,27-29,31-33,35,40-41,44,60-64,70,74-76H,5-18,22-26,53-54H2,1-4H3,(H2,52,65)(H,55,66)(H,56,71)(H,57,73)(H,77,78,79)/t27-,28-,29?,31?,32+,33+,35?,40+,41+,44?,48?,49-,50?,51?/m1/s1
InChIKey
NTFPVIYHGLEXMD-FWJXJSAQSA-N
Compound name
[5-[(9aR)-9-[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-(hexadecanoylamino)-4,5-dihydroxypentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-9a-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-(2-amino-2-oxoethyl)-3,8,9-trihydroxy-7-methyl-1,5-dioxo-4,7-dihydro-2H-pyrrolo[1,2-a][1,4]diazepin-8-yl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

1174.5315 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.5388 294.7
[M+Na]+ 1197.5207 286.7
[M-H]- 1173.5242 295.2
[M+NH4]+ 1192.5653 291.7
[M+K]+ 1213.4947 275.5
[M+H-H2O]+ 1157.5288 270.0
[M+HCOO]- 1219.5297 291.6
[M+CH3COO]- 1233.5454 293.6
[M+Na-2H]- 1195.5062 316.8
[M]+ 1174.5310 303.7
[M]- 1174.5320 303.7
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