CID 6475370

[meothr]2-[(d)meala]3-[meval]5-ciclosporin

Structural Information

Molecular Formula
C65H117N11O13
SMILES
C/C=C/C[C@@H](C)[C@H](C1C(=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)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C)CC(C)C)C)C)C)C(C)OC)O
InChI
InChI=1S/C65H117N11O13/c1-28-29-30-41(14)54(77)53-57(80)68-50(45(18)89-27)63(86)69(19)44(17)59(82)72(22)48(33-37(6)7)61(84)74(24)51(39(10)11)64(87)70(20)46(31-35(2)3)56(79)66-42(15)55(78)67-43(16)58(81)71(21)47(32-36(4)5)60(83)73(23)49(34-38(8)9)62(85)75(25)52(40(12)13)65(88)76(53)26/h28-29,35-54,77H,30-34H2,1-27H3,(H,66,79)(H,67,78)(H,68,80)/b29-28+/t41-,42+,43-,44-,45?,46+,47+,48+,49+,50+,51+,52+,53?,54-/m1/s1
InChIKey
QOHXNQDCNOQMFX-WMKHIVJLSA-N
Compound name
(3S,6S,9R,12S,18S,21S,24S,27R,30S,33S)-15-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-12-(1-methoxyethyl)-1,4,7,9,10,16,19,22,25,27,30-undecamethyl-6,21,24,33-tetrakis(2-methylpropyl)-3,18-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.8832 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.8905 357.5
[M+Na]+ 1282.8724 359.1
[M-H]- 1258.8759 348.6
[M+NH4]+ 1277.9170 353.0
[M+K]+ 1298.8464 321.5
[M+H-H2O]+ 1242.8805 327.6
[M+HCOO]- 1304.8814 352.2
[M+CH3COO]- 1318.8971 353.0
[M+Na-2H]- 1280.8579 360.5
[M]+ 1259.8827 365.3
[M]- 1259.8837 365.3
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.