CID 146683774

Minutissamide h

Structural Information

Molecular Formula
C60H102N12O16
SMILES
CCCC(=O)CCCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@@H](C)OC)C)CCC(=O)N)[C@@H](C)O)C(C)C)C(C)C)O
InChI
InChI=1S/C60H102N12O16/c1-13-24-38(74)26-22-20-18-16-15-17-19-21-25-34(7)47-50(77)58(85)67-45(32(3)4)55(82)64-39(14-2)52(79)66-46(33(5)6)56(83)69-48(36(9)73)57(84)65-40(28-29-43(61)75)53(80)63-35(8)51(78)70-49(37(10)88-12)60(87)71(11)42(31-44(62)76)59(86)72-30-23-27-41(72)54(81)68-47/h14,32-37,40-42,45-50,73,77H,13,15-31H2,1-12H3,(H2,61,75)(H2,62,76)(H,63,80)(H,64,82)(H,65,84)(H,66,79)(H,67,85)(H,68,81)(H,69,83)(H,70,78)/b39-14+/t34-,35+,36+,37+,40-,41-,42-,45-,46-,47+,48-,49-,50+/m0/s1
InChIKey
ATLSVDMFFMPPRZ-RAQHCFLESA-N
Compound name
3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-13-oxohexadecan-2-yl]-18,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1246.7537 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1247.7610 339.0
[M+Na]+ 1269.7429 335.5
[M-H]- 1245.7464 327.5
[M+NH4]+ 1264.7875 332.4
[M+K]+ 1285.7169 312.6
[M+H-H2O]+ 1229.7510 305.1
[M+HCOO]- 1291.7519 331.7
[M+CH3COO]- 1305.7676 332.9
[M+Na-2H]- 1267.7284 340.2
[M]+ 1246.7532 337.4
[M]- 1246.7542 337.4
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

No patent data available for this compound.