CID 462665

Petriellin-a

Structural Information

Molecular Formula
C74H118N12O16
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(C(C(=O)N[C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N(C(C(=O)N4CCCCC4C(=O)O[C@@H](C(=O)N([C@H](C(=O)N5CCC[C@H]5C(=O)N1)C(C)C)C)CC6=CC=CC=C6)C(C)CC)C)C(C)C)C)C(C)O)C)C(C)C)C(C)O)C)C
InChI
InChI=1S/C74H118N12O16/c1-19-44(9)56-69(96)83-36-26-24-32-50(83)62(89)75-46(11)65(92)85-39-29-35-52(85)66(93)81(17)60(47(12)87)64(91)76-55(41(3)4)68(95)82(18)61(48(13)88)71(98)79(15)57(42(5)6)70(97)80(16)59(45(10)20-2)73(100)86-37-27-25-33-53(86)74(101)102-54(40-49-30-22-21-23-31-49)67(94)78(14)58(43(7)8)72(99)84-38-28-34-51(84)63(90)77-56/h21-23,30-31,41-48,50-61,87-88H,19-20,24-29,32-40H2,1-18H3,(H,75,89)(H,76,91)(H,77,90)/t44-,45?,46-,47?,48?,50+,51-,52-,53?,54+,55-,56-,57-,58-,59?,60?,61?/m0/s1
InChIKey
MLTITUYSRRBDDU-AORUVJLBSA-N
Compound name
(3S,6S,12S,15R,28S,34S,40S,46S,49R)-15-benzyl-25-butan-2-yl-3-[(2S)-butan-2-yl]-31,37-bis(1-hydroxyethyl)-13,26,29,32,38,46-hexamethyl-12,28,34-tri(propan-2-yl)-16-oxa-1,4,10,13,23,26,29,32,35,38,44,47-dodecazapentacyclo[47.4.0.06,10.018,23.040,44]tripentacontane-2,5,11,14,17,24,27,30,33,36,39,45,48-tridecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1430.8789 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1431.8862 342.5
[M+Na]+ 1453.8681 344.6
[M-H]- 1429.8716 332.6
[M+NH4]+ 1448.9127 338.5
[M+K]+ 1469.8421 318.7
[M+H-H2O]+ 1413.8762 313.2
[M+HCOO]- 1475.8771 337.8
[M+CH3COO]- 1489.8928 338.7
[M+Na-2H]- 1451.8536 339.4
[M]+ 1430.8784 350.0
[M]- 1430.8794 350.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.