CID 22833264

Laxaphycin b2

Structural Information

Molecular Formula
C65H114N14O18
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N(C(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)N[C@H](C(=O)N1)C(C)O)CC(C)C)[C@@H](C)O)[C@H](C(=O)N)O)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)C)[C@H](C(C)C)O)C(C)C
InChI
InChI=1S/C65H114N14O18/c1-16-18-19-20-21-23-39-30-45(83)73-46(33(7)8)59(91)76-49(52(84)34(9)10)61(93)68-36(12)55(87)71-41(28-31(3)4)56(88)70-40(25-26-44(66)82)64(96)78(15)51(35(11)17-2)63(95)77-50(53(85)54(67)86)62(94)75-48(38(14)81)65(97)79-27-22-24-43(79)58(90)72-42(29-32(5)6)57(89)74-47(37(13)80)60(92)69-39/h31-43,46-53,80-81,84-85H,16-30H2,1-15H3,(H2,66,82)(H2,67,86)(H,68,93)(H,69,92)(H,70,88)(H,71,87)(H,72,90)(H,73,83)(H,74,89)(H,75,94)(H,76,91)(H,77,95)/t35-,36?,37?,38+,39+,40?,41+,42?,43-,46-,47-,48-,49+,50+,51?,52-,53+/m0/s1
InChIKey
ZGEFAENLWOFMKR-YZVLHJFSSA-N
Compound name
3-[(3S,6R,15R,21R,24S,28R,31S,37S)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-31-(1-hydroxyethyl)-3-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1378.8435 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1379.8508 344.8
[M+Na]+ 1401.8327 339.9
[M-H]- 1377.8362 334.4
[M+NH4]+ 1396.8773 337.8
[M+K]+ 1417.8067 317.4
[M+H-H2O]+ 1361.8408 309.5
[M+HCOO]- 1423.8417 336.7
[M+CH3COO]- 1437.8574 337.5
[M+Na-2H]- 1399.8182 346.5
[M]+ 1378.8430 341.1
[M]- 1378.8440 341.1
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.