CID 22829604

Norlyngbyastatin 2

Structural Information

Molecular Formula
C55H92N6O13
SMILES
CC[C@@H]1CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](CC=C(C(=O)CC(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)O1)C(C)C)C)COC)C)C(C)C)C)[C@@H](C)CC)C)C)C)C)C)O
InChI
InChI=1S/C55H92N6O13/c1-17-34(7)48-52(68)59(15)46(32(3)4)51(67)56(12)42(31-72-16)50(66)60-28-20-23-40(60)49(65)58(14)47(33(5)6)53(69)61-29-21-24-41(61)55(71)74-39(18-2)22-19-25-43(62)37(10)54(70)73-38(11)35(8)26-27-36(9)44(63)30-45(64)57(48)13/h27,32-35,37-43,46-48,62H,17-26,28-31H2,1-16H3/t34-,35-,37+,38+,39+,40-,41-,42-,43+,46-,47-,48-/m0/s1
InChIKey
RLWWDHNEFWYSBR-RPOYPMTESA-N
Compound name
(3S,6S,12S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1044.6722 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.6795 305.4
[M+Na]+ 1067.6614 308.8
[M-H]- 1043.6649 298.7
[M+NH4]+ 1062.7060 303.1
[M+K]+ 1083.6354 286.3
[M+H-H2O]+ 1027.6695 278.8
[M+HCOO]- 1089.6704 303.4
[M+CH3COO]- 1103.6861 305.6
[M+Na-2H]- 1065.6469 309.4
[M]+ 1044.6717 309.9
[M]- 1044.6727 309.9
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

No patent data available for this compound.